phenyl 1-chloranyl-5-methyl-11-(phenylmethyl)-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate

Systemtic Name: phenyl 1-chloranyl-5-methyl-11-(phenylmethyl)-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 11-benzyl-1-chloro-8-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-5-methyl-11-(phenylmethyl)-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 11-benzyl-1-chloro-5-methyl-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 11-benzyl-1-chloro-8-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C29H27ClN4O5S2 MolecularWeight: 611.13148

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CC(C)S(=O)(=O)C1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C29H27ClN4O5S2/c1-19(2)40(35,36)24-16-21-15-22(14-20-10-6-4-7-11-20)33-26-28(30)31-18-32-29(26)34(3)27(21)25(17-24)41(37,38)39-23-12-8-5-9-13-23/h4-13,16-19H,14-15H2,1-3H3